USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 114 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 HIS : no HD1:sc= -0.298 K(o=-0.3,f=-3.2!) USER MOD Single : A 1 HIS N :NH3+ -150:sc= 1.12 (180deg=0.399) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -12.241 0.130 -2.033 1.00 0.00 N ATOM 2 CA HIS A 1 -10.850 0.325 -2.521 1.00 0.00 C ATOM 3 C HIS A 1 -9.847 -0.385 -1.613 1.00 0.00 C ATOM 4 O HIS A 1 -9.643 0.023 -0.470 1.00 0.00 O ATOM 5 CB HIS A 1 -10.552 1.824 -2.561 1.00 0.00 C ATOM 6 CG HIS A 1 -10.652 2.492 -1.224 1.00 0.00 C ATOM 7 ND1 HIS A 1 -11.813 2.522 -0.481 1.00 0.00 N ATOM 8 CD2 HIS A 1 -9.724 3.157 -0.496 1.00 0.00 C ATOM 9 CE1 HIS A 1 -11.595 3.177 0.646 1.00 0.00 C ATOM 10 NE2 HIS A 1 -10.336 3.572 0.661 1.00 0.00 N ATOM 0 H1 HIS A 1 -12.897 0.145 -2.840 1.00 0.00 H new ATOM 0 H2 HIS A 1 -12.313 -0.786 -1.545 1.00 0.00 H new ATOM 0 H3 HIS A 1 -12.487 0.894 -1.372 1.00 0.00 H new ATOM 0 HA HIS A 1 -10.756 -0.103 -3.519 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -9.549 1.976 -2.959 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -11.245 2.305 -3.251 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -8.695 3.329 -0.774 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -12.323 3.358 1.423 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -9.890 4.100 1.411 1.00 0.00 H new ATOM 21 N PRO A 2 -9.206 -1.466 -2.099 1.00 0.00 N ATOM 22 CA PRO A 2 -8.232 -2.234 -1.324 1.00 0.00 C ATOM 23 C PRO A 2 -7.129 -1.367 -0.747 1.00 0.00 C ATOM 24 O PRO A 2 -7.200 -0.140 -0.759 1.00 0.00 O ATOM 25 CB PRO A 2 -7.637 -3.214 -2.348 1.00 0.00 C ATOM 26 CG PRO A 2 -8.033 -2.661 -3.670 1.00 0.00 C ATOM 27 CD PRO A 2 -9.374 -2.050 -3.434 1.00 0.00 C ATOM 0 HA PRO A 2 -8.703 -2.716 -0.467 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.553 -3.277 -2.253 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.028 -4.221 -2.206 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.315 -1.919 -4.021 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.081 -3.442 -4.429 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.617 -1.296 -4.183 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.172 -2.792 -3.458 1.00 0.00 H new ATOM 35 N LEU A 3 -6.106 -2.036 -0.248 1.00 0.00 N ATOM 36 CA LEU A 3 -4.958 -1.358 0.343 1.00 0.00 C ATOM 37 C LEU A 3 -3.861 -1.089 -0.688 1.00 0.00 C ATOM 38 O LEU A 3 -2.696 -0.916 -0.332 1.00 0.00 O ATOM 39 CB LEU A 3 -4.399 -2.165 1.519 1.00 0.00 C ATOM 40 CG LEU A 3 -4.046 -3.624 1.215 1.00 0.00 C ATOM 41 CD1 LEU A 3 -2.937 -3.712 0.179 1.00 0.00 C ATOM 42 CD2 LEU A 3 -3.643 -4.348 2.491 1.00 0.00 C ATOM 0 H LEU A 3 -6.043 -3.054 -0.239 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.307 -0.393 0.712 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.504 -1.663 1.888 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.130 -2.148 2.327 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.931 -4.109 0.803 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.706 -4.759 -0.018 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.262 -3.232 -0.744 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.047 -3.209 0.556 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.395 -5.384 2.259 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.775 -3.856 2.929 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.470 -4.323 3.200 1.00 0.00 H new ATOM 54 N LYS A 4 -4.232 -1.056 -1.963 1.00 0.00 N ATOM 55 CA LYS A 4 -3.270 -0.810 -3.033 1.00 0.00 C ATOM 56 C LYS A 4 -2.516 0.492 -2.806 1.00 0.00 C ATOM 57 O LYS A 4 -1.378 0.652 -3.248 1.00 0.00 O ATOM 58 CB LYS A 4 -3.978 -0.754 -4.378 1.00 0.00 C ATOM 59 CG LYS A 4 -4.726 -2.027 -4.723 1.00 0.00 C ATOM 60 CD LYS A 4 -3.782 -3.211 -4.833 1.00 0.00 C ATOM 61 CE LYS A 4 -4.526 -4.476 -5.220 1.00 0.00 C ATOM 62 NZ LYS A 4 -3.615 -5.649 -5.328 1.00 0.00 N ATOM 0 H LYS A 4 -5.191 -1.196 -2.282 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.555 -1.633 -3.031 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.679 0.080 -4.376 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.244 -0.551 -5.158 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.477 -2.228 -3.959 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.258 -1.895 -5.665 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.013 -2.998 -5.575 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.273 -3.363 -3.881 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.298 -4.684 -4.479 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.032 -4.321 -6.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.164 -6.491 -5.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.893 -5.463 -6.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.151 -5.813 -4.412 1.00 0.00 H new ATOM 76 N GLN A 5 -3.160 1.415 -2.117 1.00 0.00 N ATOM 77 CA GLN A 5 -2.560 2.708 -1.825 1.00 0.00 C ATOM 78 C GLN A 5 -1.727 2.658 -0.546 1.00 0.00 C ATOM 79 O GLN A 5 -1.206 3.679 -0.098 1.00 0.00 O ATOM 80 CB GLN A 5 -3.645 3.775 -1.701 1.00 0.00 C ATOM 81 CG GLN A 5 -4.731 3.424 -0.698 1.00 0.00 C ATOM 82 CD GLN A 5 -5.777 4.513 -0.566 1.00 0.00 C ATOM 83 OE1 GLN A 5 -6.441 4.871 -1.539 1.00 0.00 O ATOM 84 NE2 GLN A 5 -5.932 5.044 0.641 1.00 0.00 N ATOM 0 H GLN A 5 -4.103 1.295 -1.747 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.896 2.964 -2.651 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.184 4.718 -1.409 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.102 3.932 -2.678 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.215 2.496 -1.002 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.276 3.242 0.276 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.360 4.717 1.419 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.623 5.779 0.790 1.00 0.00 H new ATOM 93 N TYR A 6 -1.596 1.468 0.034 1.00 0.00 N ATOM 94 CA TYR A 6 -0.814 1.303 1.256 1.00 0.00 C ATOM 95 C TYR A 6 0.643 0.978 0.949 1.00 0.00 C ATOM 96 O TYR A 6 1.516 1.169 1.795 1.00 0.00 O ATOM 97 CB TYR A 6 -1.420 0.217 2.148 1.00 0.00 C ATOM 98 CG TYR A 6 -2.753 0.605 2.749 1.00 0.00 C ATOM 99 CD1 TYR A 6 -3.828 0.949 1.942 1.00 0.00 C ATOM 100 CD2 TYR A 6 -2.931 0.630 4.127 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.045 1.308 2.489 1.00 0.00 C ATOM 102 CE2 TYR A 6 -4.146 0.987 4.682 1.00 0.00 C ATOM 103 CZ TYR A 6 -5.199 1.325 3.859 1.00 0.00 C ATOM 104 OH TYR A 6 -6.410 1.680 4.408 1.00 0.00 O ATOM 0 H TYR A 6 -2.018 0.609 -0.319 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.843 2.253 1.790 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.545 -0.694 1.563 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.721 -0.014 2.952 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.712 0.936 0.868 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.108 0.367 4.774 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.871 1.574 1.847 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.269 1.001 5.755 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.351 1.640 5.385 1.00 0.00 H new ATOM 114 N TRP A 7 0.899 0.489 -0.259 1.00 0.00 N ATOM 115 CA TRP A 7 2.236 0.132 -0.687 1.00 0.00 C ATOM 116 C TRP A 7 3.090 1.365 -0.896 1.00 0.00 C ATOM 117 O TRP A 7 3.686 1.561 -1.957 1.00 0.00 O ATOM 118 CB TRP A 7 2.164 -0.682 -1.972 1.00 0.00 C ATOM 119 CG TRP A 7 1.248 -1.861 -1.874 1.00 0.00 C ATOM 120 CD1 TRP A 7 -0.116 -1.866 -1.894 1.00 0.00 C ATOM 121 CD2 TRP A 7 1.646 -3.206 -1.685 1.00 0.00 C ATOM 122 NE1 TRP A 7 -0.582 -3.155 -1.780 1.00 0.00 N ATOM 123 CE2 TRP A 7 0.489 -3.998 -1.642 1.00 0.00 C ATOM 124 CE3 TRP A 7 2.882 -3.806 -1.566 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.542 -5.381 -1.480 1.00 0.00 C ATOM 126 CZ3 TRP A 7 2.949 -5.178 -1.402 1.00 0.00 C ATOM 127 CH2 TRP A 7 1.781 -5.953 -1.363 1.00 0.00 C ATOM 0 H TRP A 7 0.181 0.331 -0.966 1.00 0.00 H new ATOM 0 HA TRP A 7 2.700 -0.468 0.096 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.829 -0.037 -2.784 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.164 -1.028 -2.231 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.738 -0.988 -1.986 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.562 -3.437 -1.796 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.784 -3.214 -1.600 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.358 -5.978 -1.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.912 -5.658 -1.303 1.00 0.00 H new ATOM 0 HH2 TRP A 7 1.860 -7.023 -1.238 1.00 0.00 H new ATOM 138 N TRP A 8 3.151 2.185 0.132 1.00 0.00 N ATOM 139 CA TRP A 8 3.935 3.398 0.089 1.00 0.00 C ATOM 140 C TRP A 8 5.299 3.166 0.717 1.00 0.00 C ATOM 141 O TRP A 8 5.738 3.948 1.560 1.00 0.00 O ATOM 142 CB TRP A 8 3.224 4.514 0.832 1.00 0.00 C ATOM 143 CG TRP A 8 3.895 5.851 0.696 1.00 0.00 C ATOM 144 CD1 TRP A 8 3.653 6.953 1.459 1.00 0.00 C ATOM 145 CD2 TRP A 8 4.886 6.246 -0.270 1.00 0.00 C ATOM 146 NE1 TRP A 8 4.440 8.001 1.049 1.00 0.00 N ATOM 147 CE2 TRP A 8 5.202 7.595 -0.012 1.00 0.00 C ATOM 148 CE3 TRP A 8 5.545 5.596 -1.323 1.00 0.00 C ATOM 149 CZ2 TRP A 8 6.139 8.302 -0.762 1.00 0.00 C ATOM 150 CZ3 TRP A 8 6.474 6.301 -2.066 1.00 0.00 C ATOM 151 CH2 TRP A 8 6.763 7.641 -1.782 1.00 0.00 C ATOM 0 H TRP A 8 2.662 2.030 1.014 1.00 0.00 H new ATOM 0 HA TRP A 8 4.062 3.685 -0.955 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.201 4.591 0.463 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.162 4.254 1.889 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.943 6.996 2.271 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.454 8.931 1.468 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.331 4.562 -1.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.364 9.336 -0.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.986 5.809 -2.880 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.494 8.163 -2.381 1.00 0.00 H new ATOM 162 N ARG A 9 5.954 2.080 0.299 1.00 0.00 N ATOM 163 CA ARG A 9 7.286 1.706 0.796 1.00 0.00 C ATOM 164 C ARG A 9 7.247 0.617 1.885 1.00 0.00 C ATOM 165 O ARG A 9 8.296 0.272 2.429 1.00 0.00 O ATOM 166 CB ARG A 9 8.048 2.924 1.337 1.00 0.00 C ATOM 167 CG ARG A 9 8.160 4.077 0.348 1.00 0.00 C ATOM 168 CD ARG A 9 8.901 3.657 -0.913 1.00 0.00 C ATOM 169 NE ARG A 9 9.036 4.757 -1.868 1.00 0.00 N ATOM 170 CZ ARG A 9 9.727 5.869 -1.629 1.00 0.00 C ATOM 171 NH1 ARG A 9 10.405 6.011 -0.497 1.00 0.00 N ATOM 172 NH2 ARG A 9 9.760 6.836 -2.538 1.00 0.00 N ATOM 0 H ARG A 9 5.578 1.433 -0.394 1.00 0.00 H new ATOM 0 HA ARG A 9 7.808 1.297 -0.069 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.549 3.280 2.239 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.050 2.611 1.629 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.163 4.431 0.085 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.681 4.911 0.817 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.891 3.288 -0.645 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.370 2.831 -1.386 1.00 0.00 H new ATOM 0 HE ARG A 9 8.572 4.666 -2.772 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.399 5.264 0.198 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.932 6.867 -0.322 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.256 6.726 -3.418 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.289 7.689 -2.356 1.00 0.00 H new ATOM 186 N PRO A 10 6.070 0.046 2.237 1.00 0.00 N ATOM 187 CA PRO A 10 5.999 -0.995 3.273 1.00 0.00 C ATOM 188 C PRO A 10 6.445 -2.361 2.760 1.00 0.00 C ATOM 189 O PRO A 10 6.706 -3.273 3.545 1.00 0.00 O ATOM 190 CB PRO A 10 4.519 -1.024 3.624 1.00 0.00 C ATOM 191 CG PRO A 10 3.852 -0.692 2.342 1.00 0.00 C ATOM 192 CD PRO A 10 4.728 0.344 1.688 1.00 0.00 C ATOM 0 HA PRO A 10 6.657 -0.780 4.115 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.213 -2.003 3.994 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.277 -0.300 4.402 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.752 -1.576 1.712 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.847 -0.306 2.511 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.709 0.259 0.601 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.408 1.356 1.935 1.00 0.00 H new ATOM 200 N SER A 11 6.532 -2.497 1.440 1.00 0.00 N ATOM 201 CA SER A 11 6.946 -3.755 0.828 1.00 0.00 C ATOM 202 C SER A 11 8.463 -3.818 0.672 1.00 0.00 C ATOM 203 O SER A 11 8.978 -4.531 -0.189 1.00 0.00 O ATOM 204 CB SER A 11 6.275 -3.926 -0.535 1.00 0.00 C ATOM 205 OG SER A 11 6.623 -2.868 -1.412 1.00 0.00 O ATOM 0 H SER A 11 6.322 -1.753 0.775 1.00 0.00 H new ATOM 0 HA SER A 11 6.635 -4.567 1.486 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.573 -4.879 -0.973 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.193 -3.957 -0.410 1.00 0.00 H new ATOM 0 HG SER A 11 6.182 -3.002 -2.277 1.00 0.00 H new ATOM 211 N ILE A 12 9.175 -3.068 1.508 1.00 0.00 N ATOM 212 CA ILE A 12 10.632 -3.042 1.463 1.00 0.00 C ATOM 213 C ILE A 12 11.124 -2.452 0.143 1.00 0.00 C ATOM 214 O ILE A 12 11.242 -3.216 -0.838 1.00 0.00 O ATOM 215 CB ILE A 12 11.225 -4.456 1.639 1.00 0.00 C ATOM 216 CG1 ILE A 12 10.750 -5.069 2.958 1.00 0.00 C ATOM 217 CG2 ILE A 12 12.746 -4.409 1.595 1.00 0.00 C ATOM 218 CD1 ILE A 12 11.152 -4.269 4.177 1.00 0.00 C ATOM 219 OXT ILE A 12 11.388 -1.232 0.103 1.00 0.00 O ATOM 0 H ILE A 12 8.765 -2.470 2.225 1.00 0.00 H new ATOM 0 HA ILE A 12 10.968 -2.414 2.288 1.00 0.00 H new ATOM 0 HB ILE A 12 10.877 -5.081 0.817 1.00 0.00 H new ATOM 0 HG12 ILE A 12 9.664 -5.161 2.936 1.00 0.00 H new ATOM 0 HG13 ILE A 12 11.154 -6.078 3.046 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.145 -5.416 1.721 1.00 0.00 H new ATOM 0 HG22 ILE A 12 13.070 -4.008 0.635 1.00 0.00 H new ATOM 0 HG23 ILE A 12 13.114 -3.770 2.398 1.00 0.00 H new ATOM 0 HD11 ILE A 12 10.781 -4.763 5.075 1.00 0.00 H new ATOM 0 HD12 ILE A 12 12.239 -4.199 4.224 1.00 0.00 H new ATOM 0 HD13 ILE A 12 10.726 -3.268 4.112 1.00 0.00 H new